FMO DATABASE

FMODB ID: 29VLR

Calculation Name: 1H00-A-Docking597-pose 9, 67752:actives:Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)O

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol | (2r)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

Ligand 3-letter code: FAP | FCP

Ligand of Interest (LOI): LIG

Structure Source: PDB

PDB ID: 1H00

Chain ID: A

UniProt ID: P24941

ChEMBL ID: CHEMBL301

Base Structure: Docking

Registration Date: 2026-10-06

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate3D
Complement	MOE:Structure Prepareation
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandResidueName	LIG
LigandFragmentNumber	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4140308.540364
FMO2-HF: Nuclear repulsion	4027964.275364
FMO2-HF: Total energy	-112344.265
FMO2-MP2: Total energy	-112675.162209

3D Structure Molmil

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-115.446	-90.207	49.270	-25.987	-48.528	0.143

Interactive mode: IFIE and PIEDA for fragment #286(A:0:LIG)

Summations of interaction energy for fragment #286(A:0:LIG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-115.446	-90.207	49.27	-25.987	-48.528	-0.143

Interaction energy analysis for fragmet #286(A:0:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.143 / q_NPA : -0.098

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
11	A	10	ILE	0	0.005	0.008	2.256	-2.390	-0.677	1.739	-0.689	-2.763	0.003
12	A	11	GLY	0	0.013	0	2.044	-1.286	-0.229	1.663	-1.179	-1.542	0.000
13	A	12	GLU	-1	-0.866	-0.936	2.205	0.893	2.302	1.585	-0.500	-2.495	0.010
14	A	13	GLY	0	0.085	0.033	2.396	-2.229	0.391	3.847	-2.263	-4.204	0.006
15	A	14	THR	0	-0.043	-0.031	2.953	-4.989	-3.889	0.366	1.143	-2.610	0.005
16	A	15	TYR	0	-0.007	-0.009	4.505	-1.733	-1.460	0.003	-0.047	-0.229	0.000
19	A	18	VAL	0	0.015	-0.007	2.497	-3.435	-1.068	0.571	-0.633	-2.305	0.004
32	A	31	ALA	0	0.006	0.005	2.815	-0.684	-0.143	0.625	-0.296	-0.869	0.001
33	A	32	LEU	0	-0.043	-0.021	4.655	-0.449	-0.339	-0.001	-0.008	-0.101	0.000
34	A	33	LYS	1	0.859	0.935	3.507	0.973	1.768	0.012	-0.160	-0.647	0.001
59	A	64	VAL	0	-0.036	-0.014	3.845	-0.835	-0.238	0.010	-0.140	-0.467	0.001
75	A	80	PHE	0	0.043	0.009	2.784	-5.784	-3.419	1.205	-1.016	-2.554	-0.013
76	A	81	GLU	-1	-0.754	-0.851	5.255	0.633	0.754	-0.001	-0.006	-0.114	0.000
77	A	82	PHE	0	-0.007	-0.019	4.072	0.357	0.656	0.000	-0.028	-0.271	0.000
78	A	83	LEU	0	-0.002	-0.006	3.965	-0.139	0.101	0.000	-0.021	-0.219	0.000
79	A	84	HIS	0	0.012	-0.005	4.695	-0.851	-0.691	-0.001	-0.005	-0.154	0.000
81	A	86	ASP	-1	-0.725	-0.852	2.636	-5.947	-3.660	0.724	-1.155	-1.857	-0.016
82	A	87	LEU	0	0.042	0.001	4.958	0.443	0.475	-0.001	-0.007	-0.025	0.000
84	A	89	LYS	1	0.858	0.908	3.661	-1.478	-1.092	0.001	-0.076	-0.311	0.000
122	A	127	ASP	-1	-0.85	-0.91	5.064	4.007	4.058	-0.001	-0.002	-0.047	0.000
124	A	129	LYS	1	0.875	0.922	2.219	-12.428	-10.749	1.757	-1.108	-2.328	0.013
126	A	131	GLN	0	0.037	0.002	3.802	-2.871	-0.854	0.090	-0.621	-1.487	0.005
127	A	132	ASN	0	-0.077	-0.031	3.516	-3.338	-1.158	0.322	-0.643	-1.858	-0.002
128	A	133	LEU	0	0.003	0.022	5.228	-0.437	-0.209	-0.001	-0.008	-0.219	0.000
129	A	134	LEU	0	-0.007	-0.01	2.189	-3.324	-1.551	2.410	-0.773	-3.410	0.000
139	A	144	ALA	0	0.033	0.026	2.771	-1.396	-0.446	1.924	-0.728	-2.146	0.004
140	A	145	ASP	-1	-0.787	-0.888	1.808	-22.207	-22.879	12.424	-5.606	-6.147	-0.057
141	A	146	PHE	0	0.012	0	3.509	0.708	1.000	0.028	-0.055	-0.265	0.000
143	A	148	LEU	0	-0.016	-0.023	3.742	-0.167	-0.001	0.000	-0.033	-0.133	0.000
149	A	162	GLU	-1	-0.884	-0.92	1.642	-43.694	-45.923	17.972	-9.310	-6.433	-0.108
151	A	164	VAL	0	0	0.009	4.435	-1.180	-0.992	-0.001	-0.011	-0.177	0.000
152	A	165	THR	0	0.009	0.001	4.750	-0.297	-0.153	-0.001	-0.003	-0.141	0.000
1	A	0	ACE	0	0.084	0.031	17.718	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.002	-0.002	12.576	0.030	0.030	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.843	-0.897	16.560	0.083	0.083	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.016	-0.017	17.111	-0.007	-0.007	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0	-0.002	12.094	0.004	0.004	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.042	-0.017	14.148	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.916	0.957	11.118	-0.412	-0.412	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.034	-0.014	10.363	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.883	-0.947	8.407	-0.173	-0.173	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.838	0.925	6.062	-0.262	-0.262	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.009	0.002	7.441	-0.749	-0.749	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.007	0.015	6.481	1.536	1.536	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.024	-0.022	5.758	-0.501	-0.501	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.991	1.035	5.770	0.218	0.218	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.032	-0.038	6.801	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.988	1	9.841	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.041	0.02	12.712	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.815	0.887	14.645	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.019	18.013	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.039	0.008	15.513	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.01	0	16.723	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.957	-0.976	11.281	0.063	0.063	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.052	-0.018	8.414	0.014	0.014	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.011	-0.003	7.081	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.936	0.976	6.791	-1.076	-1.076	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.019	0.011	6.844	0.306	0.306	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.032	-0.014	10.393	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	20.153	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.03	-0.015	15.027	0.017	0.017	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.016	16.375	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.105	0.034	17.537	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.005	-0.017	17.726	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.003	0.007	13.765	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.066	0.036	13.945	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.933	0.977	15.289	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.87	-0.931	13.522	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.011	-0.008	8.681	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.031	-0.031	11.524	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.002	14.103	0.018	0.018	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.028	-0.009	8.300	0.025	0.025	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.858	0.956	10.614	0.169	0.169	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.898	-0.957	11.566	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.077	-0.023	10.793	0.055	0.055	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.059	-0.034	11.343	0.015	0.015	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	12.170	0.028	0.028	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.014	0.01	12.184	0.045	0.045	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.049	-0.04	12.329	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.017	-0.007	8.282	0.119	0.119	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.959	0.981	6.189	-0.343	-0.343	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.027	-0.009	5.909	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.031	-0.026	7.135	0.149	0.149	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.831	-0.937	9.110	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.04	-0.007	9.359	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.002	-0.001	11.344	0.086	0.086	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.022	0.003	13.631	0.013	0.013	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.02	15.967	0.003	0.003	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.947	-0.968	18.258	0.107	0.107	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.074	-0.022	19.849	0.006	0.006	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.927	1.023	14.475	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.022	0.005	10.901	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.012	-0.019	10.066	0.147	0.147	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.002	0.011	5.622	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.013	0.009	6.525	0.167	0.167	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.013	0.022	5.817	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.889	0.959	6.219	0.024	0.024	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.04	0.027	8.010	0.096	0.096	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.022	-0.011	10.423	0.053	0.053	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.893	-0.945	10.361	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.041	-0.019	12.192	0.005	0.005	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.038	-0.024	14.005	0.016	0.016	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.031	16.049	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.004	-0.009	17.635	0.016	0.016	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.028	-0.026	19.891	0.008	0.008	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.047	-0.017	18.965	0.013	0.013	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.002	-0.003	13.780	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.044	0.017	18.329	0.018	0.018	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.091	0.039	20.595	0.009	0.009	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.038	0.008	22.174	0.014	0.014	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.005	0.01	15.921	0.009	0.009	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.009	17.596	0.021	0.021	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.849	0.928	18.536	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	18.639	0.020	0.020	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.007	-0.026	13.366	0.009	0.009	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.007	0.007	15.804	0.055	0.055	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.041	0.017	17.813	0.028	0.028	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	15.530	0.018	0.018	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.016	0.008	11.385	0.034	0.034	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.009	0.01	15.103	0.027	0.027	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.021	-0.007	17.609	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	13.617	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.011	-0.013	13.075	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.007	15.416	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.002	0.01	14.220	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.024	0.03	11.454	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	14.986	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.123	-0.051	17.817	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.053	-0.031	16.638	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	18.012	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.01	0.02	11.972	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.03	-0.024	13.922	0.030	0.030	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.069	-0.044	6.458	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.866	0.895	10.407	-0.358	-0.358	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.019	0.026	6.385	0.611	0.611	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.034	0.021	7.451	0.171	0.171	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.028	0.016	6.050	0.445	0.445	0.000	0.000	0.000	0.000
131	A	136	ASN	0	-0.001	-0.008	8.720	-0.193	-0.193	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.045	0.001	11.113	0.014	0.014	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.914	-0.942	14.496	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.016	0.003	15.078	0.023	0.023	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.103	-0.036	13.075	0.038	0.038	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.008	0.005	9.798	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.794	0.885	8.273	-0.300	-0.300	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.002	0.007	8.082	0.149	0.149	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.087	0.052	7.038	-0.196	-0.196	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.009	0.012	8.236	0.171	0.171	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.795	0.91	10.606	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.012	0.008	10.456	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.018	0.008	12.152	0.066	0.066	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.01	-0.021	6.942	0.222	0.222	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0	0.002	6.143	0.793	0.793	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.04	0.008	6.675	0.470	0.470	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.049	-0.015	9.764	0.004	0.004	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.03	-0.046	8.273	0.016	0.016	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.912	0.981	9.791	-0.740	-0.740	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.037	0.022	13.112	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	16.600	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.725	-0.855	19.162	0.301	0.301	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.059	-0.029	14.151	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.03	-0.014	14.707	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.028	-0.007	18.002	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.063	20.188	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.087	-0.039	21.058	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	20.133	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	20.425	0.011	0.011	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.062	0.043	14.746	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.013	20.145	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.053	0.009	17.849	0.037	0.037	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.036	0.029	18.159	0.039	0.039	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.014	-0.008	14.388	0.016	0.016	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.705	-0.834	13.344	0.648	0.648	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.041	-0.008	14.889	0.045	0.045	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.047	0.029	15.203	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.029	-0.028	11.541	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.007	-0.005	13.660	0.028	0.028	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.036	0.023	15.005	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.037	-0.025	14.337	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.007	-0.001	10.513	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.008	14.475	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.042	0.007	18.025	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.839	-0.887	12.754	0.478	0.478	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.048	-0.025	14.444	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.05	-0.018	16.774	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.04	-0.018	20.244	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.829	0.938	17.542	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.939	0.962	17.179	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.033	13.433	0.031	0.031	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.012	0.008	15.362	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	15.684	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	13.213	0.061	0.061	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.001	0.001	13.922	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.928	-0.963	12.354	-0.145	-0.145	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.003	13.456	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.861	-0.949	14.359	0.314	0.314	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.009	0.007	16.079	0.024	0.024	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.802	-0.889	16.947	0.023	0.023	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.017	-0.003	13.640	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	16.634	0.015	0.015	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	19.659	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.849	0.926	17.066	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.004	0.009	17.033	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.011	-0.019	20.962	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.876	0.964	21.284	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	22.670	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.121	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.034	25.910	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	27.036	0.014	0.014	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	25.513	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	28.600	0.081	0.081	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.866	31.638	0.101	0.101	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.049	-0.002	33.911	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	29.455	0.003	0.003	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.013	-0.031	22.839	0.017	0.017	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.021	0.014	30.107	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	30.799	0.008	0.008	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.006	0.007	26.551	0.004	0.004	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.087	-0.083	28.545	0.000	0.000	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.042	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	25.040	0.010	0.010	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.032	-0.02	24.393	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	22.259	0.134	0.134	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	24.761	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.931	0.965	26.190	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	29.218	0.000	0.000	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	30.714	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.008	0.015	24.474	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.003	0.006	27.392	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	29.391	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	25.761	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	30.466	0.006	0.006	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.924	0.963	26.920	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	26.775	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.209	0.075	0.075	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.004	24.667	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.037	-0.003	28.012	0.003	0.003	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.946	0.968	28.390	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.017	23.126	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	22.490	0.007	0.007	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	25.124	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.022	-0.034	25.693	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	24.208	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.805	-0.909	27.138	0.082	0.082	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	29.427	0.095	0.095	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.914	29.782	0.089	0.089	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.016	26.465	0.013	0.013	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.792	0.872	25.939	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.039	27.343	0.014	0.014	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.023	23.589	0.011	0.011	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	20.539	0.019	0.019	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	23.372	0.015	0.015	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	25.698	0.007	0.007	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.027	18.887	0.001	0.001	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.015	-0.011	18.901	0.034	0.034	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.017	0.021	22.210	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.045	0.029	0.029	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	24.134	0.159	0.159	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.006	-0.008	22.421	0.002	0.002	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	24.017	0.004	0.004	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.798	0.896	27.085	-0.132	-0.132	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.668	0.82	19.398	-0.302	-0.302	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.022	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.04	0.011	22.938	0.025	0.025	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.081	0.023	19.138	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.938	0.957	21.217	-0.143	-0.143	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.01	0.001	23.716	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.038	0.016	22.853	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	20.681	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	24.550	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	283	HIS	0	-0.001	0.02	27.219	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.003	28.728	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.017	22.869	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.054	-0.051	21.877	0.003	0.003	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.005	26.770	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.848	-0.904	28.706	0.065	0.065	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	22.647	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	23.957	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.925	0.951	17.362	-0.050	-0.050	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	20.217	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.042	0.024	18.433	0.003	0.003	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.028	-0.001	14.255	0.006	0.006	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.01	0.004	17.036	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.032	-0.022	11.485	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.927	0.959	13.632	0.218	0.218	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.915	-0.949	10.686	-0.399	-0.399	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #286(A:0:LIG)